UCSF

ZINC00603726

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 28 Yes

Popular Name: 2-(7-Chloro-5-methyl-4-oxo-3-phenyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide 2-(7-Chloro-5-methyl-4-oxo-3-phe…

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CAS Numbers: 220448-02-2 , [220448-02-2]

Other Names:

LS-129695

MFCD05260882

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 1.48 -20.59 0 6 0 60 394.862 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 3 0.43 Binding ≤ 1μM
TSPOA_HUMAN P30536 Translocator Protein, Human 3.5 0.42 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 3 0.43 Binding ≤ 10μM
TSPOA_HUMAN P30536 Translocator Protein, Human 3.5 0.42 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )